LAMMPS (27 Nov 2018)
  using 1 OpenMP thread(s) per MPI task
# 3d Lennard-Jones melt, thermostatted by fix controller

units		lj
atom_style	atomic

lattice		fcc 0.8442
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
region		box block 0 10 0 10 0 10
create_box	1 box
Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
  1 by 1 by 1 MPI processor grid
create_atoms	1 box
Created 4000 atoms
  Time spent = 0.00062418 secs
mass		1 1.0

velocity	all create 1.44 87287 loop geom

pair_style	lj/cut 2.5
pair_coeff	1 1 1.0 1.0 2.5

neighbor	0.3 bin
neigh_modify	delay 0 every 20 check no

fix		1 all nve

variable        tcontrol internal 0.5
fix             tstat all langevin v_tcontrol 0.5 0.5 2938940

# equilibrate

thermo          50
run		500
Neighbor list info ...
  update every 20 steps, delay 0 steps, check no
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 2.8
  ghost atom cutoff = 2.8
  binsize = 1.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/cut, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.221 | 3.221 | 3.221 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0         1.44   -6.7733681            0   -4.6139081   -5.0199732 
      50   0.61784238   -5.9328913            0   -5.0063594   -0.8309723 
     100   0.57393741   -6.0180757            0   -5.1573848   -1.3380428 
     150   0.54905447   -6.0898673            0   -5.2664915   -1.7190041 
     200    0.5271069   -6.1123127            0     -5.32185   -1.8901277 
     250   0.52638254    -6.132576            0   -5.3431996   -1.9925428 
     300   0.51654993    -6.126029            0   -5.3513979   -1.9515674 
     350   0.50471169   -6.1316734            0   -5.3747951   -1.9743859 
     400   0.49885979    -6.157314            0   -5.4092114   -2.1544075 
     450   0.50261633   -6.1458076            0   -5.3920716   -2.1080502 
     500   0.51198903   -6.1441158            0   -5.3763242   -2.0677941 
Loop time of 1.55006 on 1 procs for 500 steps with 4000 atoms

Performance: 139349.249 tau/day, 322.568 timesteps/s
99.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.2115     | 1.2115     | 1.2115     |   0.0 | 78.16
Neigh   | 0.18784    | 0.18784    | 0.18784    |   0.0 | 12.12
Comm    | 0.027217   | 0.027217   | 0.027217   |   0.0 |  1.76
Output  | 0.00033712 | 0.00033712 | 0.00033712 |   0.0 |  0.02
Modify  | 0.1171     | 0.1171     | 0.1171     |   0.0 |  7.55
Other   |            | 0.006078   |            |       |  0.39

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5825 ave 5825 max 5825 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    151071 ave 151071 max 151071 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151071
Ave neighs/atom = 37.7677
Neighbor list builds = 25
Dangerous builds not checked

# instantaneous temp for control

fix             10 all controller 100 1.0 0.5 0.0 0.0                 c_thermo_temp 1.5 tcontrol

# time-average temp for control

#fix             ave all ave/time 5 20 100 c_thermo_temp
#fix             10 all controller 100 1.0 0.5 0.0 0.0 #                f_ave 1.5 tcontrol

# run with controller

run             2500
Per MPI rank memory allocation (min/avg/max) = 3.221 | 3.221 | 3.221 Mbytes
Step Temp E_pair E_mol TotEng Press 
     500   0.51198903   -6.1441158            0   -5.3763242   -2.0677941 
     550   0.50342035   -6.1446822            0   -5.3897404   -2.0872641 
     600   0.49843033    -6.135933            0   -5.3884744   -2.0299937 
     650   0.60345516    -6.052878            0   -5.1479216   -1.5107746 
     700   0.66771365   -5.9560857            0   -4.9547657  -0.95193456 
     750   0.77985534   -5.8258115            0    -4.656321  -0.17645361 
     800   0.85051536    -5.720372            0   -4.4449179   0.42446643 
     850   0.96826934   -5.6155358            0   -4.1634949    1.0388685 
     900    1.0301813   -5.5468621            0   -4.0019765    1.5025727 
     950    1.0974533   -5.4247502            0   -3.7789818    2.1535605 
    1000    1.1501581   -5.3216796            0   -3.5968738    2.7152011 
    1050    1.2330225   -5.2247739            0   -3.3757025    3.2650402 
    1100    1.2383162    -5.147574            0   -3.2905642    3.7029116 
    1150     1.285211   -5.0594791            0   -3.1321446    4.1344831 
    1200    1.3429729   -5.0291604            0   -3.0152046    4.3204751 
    1250    1.3941609   -4.9542149            0   -2.8634963    4.7215049 
    1300    1.4439999   -4.9789421            0   -2.8134838    4.6347071 
    1350    1.4355932   -4.9395463            0   -2.7866948    4.8031855 
    1400     1.439132   -4.9441872            0   -2.7860289    4.8044805 
    1450    1.4347829   -4.9257577            0   -2.7741214    4.8738569 
    1500    1.4830328   -4.9473618            0   -2.7233688    4.8394125 
    1550    1.4178717   -4.9070465            0   -2.7807706    4.9432828 
    1600    1.4285161   -4.8964176            0   -2.7541792    5.0266343 
    1650    1.4732357   -4.8997853            0   -2.6904842    5.0366006 
    1700    1.4859419   -4.9036811            0   -2.6753255    5.0160666 
    1750    1.4756247   -4.8531762            0   -2.6402926    5.2521218 
    1800    1.4615868   -4.8508782            0   -2.6590461    5.2722729 
    1850    1.4555249   -4.8736043            0   -2.6908628     5.158512 
    1900    1.4839265   -4.8589546            0   -2.6336213     5.260185 
    1950    1.4698295   -4.8536401            0    -2.649447     5.226069 
    2000    1.4965555   -4.8785558            0   -2.6342837     5.155282 
    2050    1.4850569   -4.8496964            0    -2.622668    5.2897546 
    2100    1.4880052    -4.851961            0   -2.6205112    5.2941813 
    2150     1.513051   -4.8668802            0    -2.597871     5.217126 
    2200    1.5018225   -4.8470034            0   -2.5948328    5.3193544 
    2250    1.5127122    -4.873504            0   -2.6050029    5.1863314 
    2300    1.5029926   -4.8685751            0   -2.6146498    5.2282438 
    2350    1.4998902   -4.8487396            0   -2.5994668    5.3001222 
    2400    1.4902901   -4.8912088            0   -2.6563325    5.0668311 
    2450    1.4995102    -4.867998            0   -2.6192951    5.1996129 
    2500    1.5072473   -4.8344452            0   -2.5741395    5.3656649 
    2550    1.5090398   -4.8658253            0   -2.6028315    5.2128265 
    2600    1.5004359   -4.8683055            0   -2.6182144    5.2039471 
    2650    1.5020983    -4.843517            0   -2.5909329    5.2583337 
    2700    1.5042547   -4.8175886            0   -2.5617707    5.4286382 
    2750    1.5120477   -4.8269014            0    -2.559397    5.3933663 
    2800    1.5028865   -4.8445407            0   -2.5907745     5.300129 
    2850    1.5162767   -4.8464952            0   -2.5726487    5.2917987 
    2900    1.5287303   -4.8393493            0    -2.546827    5.3276564 
    2950    1.5175567   -4.8779763            0   -2.6022104    5.1592321 
    3000    1.5038518   -4.8714664            0   -2.6162526    5.1494048 
Loop time of 7.9877 on 1 procs for 2500 steps with 4000 atoms

Performance: 135207.915 tau/day, 312.981 timesteps/s
99.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.2628     | 6.2628     | 6.2628     |   0.0 | 78.41
Neigh   | 0.97669    | 0.97669    | 0.97669    |   0.0 | 12.23
Comm    | 0.13389    | 0.13389    | 0.13389    |   0.0 |  1.68
Output  | 0.0015631  | 0.0015631  | 0.0015631  |   0.0 |  0.02
Modify  | 0.58344    | 0.58344    | 0.58344    |   0.0 |  7.30
Other   |            | 0.02927    |            |       |  0.37

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5495 ave 5495 max 5495 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    151408 ave 151408 max 151408 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151408
Ave neighs/atom = 37.852
Neighbor list builds = 125
Dangerous builds not checked

Total wall time: 0:00:09
